HPC @ FAU
Overview
The Erlangen National High Performance Computing Center (NHR@FAU) and the Tier3 HPC services (HPC4FAU) provide HPC systems, Tools / Software, and user support to researchers in Northern Bavaria. Two members of NHR@FAU (Dr. Anna Kahler and Dr. Tobias Klöffel) provide dedicated support for Life Science and Computer Chemistry.
Both coming from a Molecular Science background, Anna and Tobias have advanced experience in working within the HPC environment. Whereas Anna uses classical molecular dynamics simulations to investigate protein behavior, Tobias focuses on quantum mechanics and code development.
People
Selected Publications
Anna Kahler:
- Kahler A and Sticht H, A modeling strategy for G-protein coupled receptors, AIMS Biophysics 2016, 3, 211-231. https://doi.org/10.3934/biophy.2016.2.211
- Kahler A, Horn AHC and Sticht H, A Computational Study of the Structure and Dynamics of the E. coli Transcription Factor RfaH, Curr. Biotechnol. 2015, 4, 26-38. https://doi.org/10.2174/2211550104666150306225529
- Kahler A, Sticht H and Horn AHC, Conformational Stability of Fibrillar Amyloid-Beta Oligomers via Protofilament Pair Formation – A Systematic Computational Study, PLoS ONE 2013, 8, e70521. https://doi.org/10.1371/journal.pone.0070521
Tobias Klöffel:
- A. Ostapenko, T. Klöffel, J. Eußner, K. Harms, S. Dehnen, B. Meyer, G. Witte, ACS Appl. Mater. Interfaces 8 (2016) 13472–13483; Etching of Crystalline ZnO Surfaces upon Phosphonic-Acid Adsorption: Guideline for the Realization of Well-Engineered Functional Self-Assembled Monolayers 10.1021/acsami.6b02190
- A. Ostapenko, T. Klöffel, B. Meyer, G. Witte, Langmuir 32 (2016) 5029–5037; Formation and Stability of Phenylphosphonic Acid Monolayers on ZnO: Comparison of in-situ and ex-situ SAM Preparation 10.1021/acs.langmuir.6b00487
- A. Kobler, T. Beuth, T. Klöffel, P. Prang, M. Moosmann, T. Scherer, S. Walheim, H. Hahn, C. Kübel, B. Meyer, T. Schimmel, E. Bitzek, Acta Mater. 92 (2015) 299–308; Nanotwinned Silver Nanowires: Structure and Mechanical Properties 10.1016/j.actamat.2015.02.041
- T. Klöffel, E. Bitzek, B. Meyer, Data in Brief 3 (2015) 206–215; Impact of twin boundaries on bulk elastic constants: Density-functional theory data for Young’s modulus of Ag 10.1016/j.dib.2015.03.005
Selected Talks
Tobias Klöffel: